3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid

C27H27N3O5S — CID 137351191

IUPAC3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1
InChIInChI=1S/C27H27N3O5S/c31-26(32)18-24(19-7-2-1-3-8-19)36(34,35)23-10-6-9-22(17-23)30-27(33)20-12-14-21(15-13-20)29-25-11-4-5-16-28-25/h1-3,6-15,17,24,28-29H,4-5,16,18H2,(H,30,33)(H,31,32)
InChIKeyTXHQCXORZSBHSE-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.57
Rot. Bonds9

About 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid

3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid (PubChem CID 137351191) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
PubChem CID137351191
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1
InChIInChI=1S/C27H27N3O5S/c31-26(32)18-24(19-7-2-1-3-8-19)36(34,35)23-10-6-9-22(17-23)30-27(33)20-12-14-21(15-13-20)29-25-11-4-5-16-28-25/h1-3,6-15,17,24,28-29H,4-5,16,18H2,(H,30,33)(H,31,32)
InChIKeyTXHQCXORZSBHSE-UHFFFAOYSA-N
XLogP4.57
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid with MolForge

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Related Compounds

3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351412
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
CID 137350763
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602
4-(benzenesulfonamido)-N-(3-bromophenyl)benzamide
CID 24643343
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid (CID 137351191) is 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid is O=C(O)CC(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1.
What is the InChIKey of 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The InChIKey is TXHQCXORZSBHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c31-26(32)18-24(19-7-2-1-3-8-19)36(34,35)23-10-6-9-22(17-23)30-27(33)20-12-14-21(15-13-20)29-25-11-4-5-16-28-25/h1-3,6-15,17,24,28-29H,4-5,16,18H2,(H,30,33)(H,31,32).
What are the key properties of 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid has a molecular weight of 505.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 137351191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).